Alternatives and similar repositories for SteelScientist

Users that are interested in SteelScientist are comparing it to the libraries listed below

• hyllios / utils

  View on GitHub
  Different utilities used by our group
  ☆28Feb 6, 2026Updated last week
• mhyeok1 / dand

  View on GitHub
  Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training
  ☆22Mar 7, 2025Updated 11 months ago
• ruoyuwang1995nya / pfd-kit

  View on GitHub
  Fine-tuning and distillation workflow for pretrained atomic potentials
  ☆32Jan 25, 2026Updated 2 weeks ago
• samsungDS-PoCs / GAIA

  View on GitHub
  GAIA automates the generation of reactive MLIP datasets for atomistic simulations.
  ☆27Nov 20, 2025Updated 2 months ago
• rcaracas / MAGMATOMIX-UMD_package

  View on GitHub
  post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…
  ☆12Jan 9, 2026Updated last month
• Shibu778 / defectpl

  View on GitHub
  A unified package for post-processing optical properties of point defects from first principles calculation.
  ☆11Nov 10, 2025Updated 3 months ago
• KRICT-DATA / Perov_CGCNN

  View on GitHub
  This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…
  ☆10Sep 23, 2024Updated last year
• ElectrolyteProject / KPI

  View on GitHub
  ☆17Feb 20, 2025Updated 11 months ago
• uthpalaherath / convertSPEI

  View on GitHub
  This program converts Standardised Precipitation-Evapotranspiration Index (SPEI) data from the netcdf format to csv and Excel formats.
  ☆11Jun 5, 2024Updated last year
• lyg-ucl / VASP_MD_XDAT

  View on GitHub
  This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…
  ☆11Oct 11, 2021Updated 4 years ago
• shuangyulin / weixin087_shequyanglao

  View on GitHub
  weixin087基于微信小程序社区养老服务系统+ssm后端毕业源码案例设计
  ☆13Jan 28, 2024Updated 2 years ago
• dafolkner / Silicon_project

  View on GitHub
  ☆13Dec 14, 2024Updated last year
• truptimohanty / Nballoy_BO

  View on GitHub
  Machine learning guided optimal composition selection for high strength Niobium alloy
  ☆11May 30, 2023Updated 2 years ago
• SymmetryAdvantage / WyckoffTransformer

  View on GitHub
  Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]
  ☆25Jan 20, 2026Updated 3 weeks ago
• snu-micc / StructLLM

  View on GitHub
  Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models
  ☆12Feb 19, 2025Updated 11 months ago
• imaitygit / PyMEX

  View on GitHub
  Python package for Moiré EXciton calculations
  ☆12Aug 22, 2025Updated 5 months ago
• diegoxue / AI_Design_Thermal_Battery

  View on GitHub
  Elastocaloric Thermal Battery: AI-Designed Alloys for Efficient Waste Heat Recycling
  ☆10Jul 18, 2024Updated last year
• Trebonius91 / utils4VASP

  View on GitHub
  Utility scripts and programs for VASP calculations
  ☆20Feb 4, 2026Updated last week
• materialsalchemist / oganesson

  View on GitHub
  ☆11Nov 20, 2025Updated 2 months ago
• psn417 / nep_maker

  View on GitHub
  ☆12Apr 9, 2025Updated 10 months ago
• nysbc / appion-protomo

  View on GitHub
  A Docker-based distribution of Appion-Protomo.
  ☆11Oct 23, 2020Updated 5 years ago
• Jonathanlyj / ALIGNN-BERT-TL-crystal

  View on GitHub
  ☆14Jul 13, 2025Updated 7 months ago
• Sangwon91 / MOF-NET

  View on GitHub
  ☆10Mar 25, 2023Updated 2 years ago
• xqh19970407 / PhononBench

  View on GitHub
  PhononBench is a phonon-based benchmark for large-scale dynamical stability evaluation of AI-generated crystals, featuring 100k+ structur…
  ☆27Jan 24, 2026Updated 2 weeks ago
• Asif-Iqbal-Bhatti / Script-to-extract-various-properties-from-VASP-OUTCAR-file

  View on GitHub
  Scripts to extract various properties from VASP OUTCAR file
  ☆12Jul 30, 2023Updated 2 years ago
• CumbyLab / gridrdf

  View on GitHub
  Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…
  ☆12Jun 22, 2023Updated 2 years ago
• venkatkapil24 / Te-PIGS-spectroscopy-tutorial

  View on GitHub
  Calculation of vibrational spectra with quantum nuclear motion
  ☆12Sep 18, 2024Updated last year
• PinwenGuan / JAX-TherMo

  View on GitHub
  A demo code for implementation of differentiable thermodynamic modeling in JAX.
  ☆10Sep 18, 2021Updated 4 years ago
• peizong / alloy2vec

  View on GitHub
  ☆12Sep 24, 2024Updated last year
• QingyangDong-qd220 / BandgapDatabase1

  View on GitHub
  Codes to generate a bandgap database using ChemDataExtractor.
  ☆10Jun 4, 2025Updated 8 months ago
• ci-for-research / example-python-monte-carlo-pi

  View on GitHub
  Continuous Integration and Continuous developement for scientific applications
  ☆11May 19, 2020Updated 5 years ago
• kumagai-group / oxygen_vacancies_db

  View on GitHub
  ☆13Nov 16, 2022Updated 3 years ago
• bracerino / uMLIP-Interactive

  View on GitHub
  GUI for running simulations with universal machine learning interatomic potentials (MACE, CHGNet, SevenNet, Nequix, ORB, MatterSim, PET-M…
  ☆23Feb 5, 2026Updated last week
• harrisonlabollita / phononTools

  View on GitHub
  Python program for analyzing the output files of phonopy.
  ☆14Sep 14, 2021Updated 4 years ago
• Cloudiiink / Wannier90_Toolbox

  View on GitHub
  Useful tools integrated for VASP/Wannier90 interface
  ☆12Aug 31, 2022Updated 3 years ago
• wsxyh107165243 / reinforcement_learning_enthalpy

  View on GitHub
  ☆12Dec 3, 2023Updated 2 years ago
• QuantumMaterialsModelling / vasp-phonopy-sscha

  View on GitHub
  ☆13Apr 12, 2023Updated 2 years ago
• YellProgram / Yell

  View on GitHub
  Yell is a program for diffuse scattering interpretation using the 3D-∆PDF refinement.
  ☆13Aug 4, 2025Updated 6 months ago
• trachote / crystalgrw

  View on GitHub
  CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks
  ☆13Sep 22, 2025Updated 4 months ago